Information card for entry 4126810

Structure parameters

• Formula: C34 H38 B2 N2
• Calculated formula: C34 H38 B2 N2
• SMILES: [n]12c(c3c4c(cccc4c4c5c(cccc35)[B]([n]3c4cccc3C)(CC)CC)[B]2(CC)CC)cccc1C
• Title of publication: B-N Lewis Pair Functionalization of Anthracene: Structural Dynamics, Optoelectronic Properties, and O2 Sensitization.
• Authors of publication: Liu, Kanglei; Lalancette, Roger A.; Jäkle, Frieder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 12.6874 ± 0.0006 Å
• b: 8.1861 ± 0.0004 Å
• c: 27.1825 ± 0.0013 Å
• α: 90°
• β: 99.867 ± 0.003°
• γ: 90°
• Cell volume: 2781.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No